N-(2-fluoroethyl)-3-{6-oxa-9-azaspiro[4.5]decane-9-sulfonyl}benzamide

• ChemBase ID: 446152
• Molecular Formular: C17H23FN2O4S
• Molecular Mass: 370.4389232
• Monoisotopic Mass: 370.13625645
• SMILES: S(=O)(=O)(N1CC2(OCC1)CCCC2)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C17H23FN2O4S/c18-8-9-19-16(21)14-4-3-5-15(12-14)25(22,23)20-10-11-24-17(13-20)6-1-2-7-17/h3-5,12H,1-2,6-11,13H2,(H,19,21)
• InChIKey: WRXHCPPAUQVCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-3-{6-oxa-9-azaspiro[4.5]decane-9-sulfonyl}benzamide
• IUPAC Traditional name: N-(2-fluoroethyl)-3-{6-oxa-9-azaspiro[4.5]decane-9-sulfonyl}benzamide
• Synonyms: N-(2-fluoroethyl)-3-(6-oxa-9-azaspiro[4.5]dec-9-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3619049
• LogD (pH = 7.4): 1.3619049
• Log P: 1.361905
• Molar Refractivity: 91.9619 cm^3
• Polarizability: 35.89545 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.58
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4